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MMsINC code: MMs02969671

Type: Ionized
Formula: C₁₈H₁₂NO₄S₂-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccccc2C(=O)[O-])\C(=O)N(CC=C)C1=S

InChI:

InChI=1/C18H13NO4S2/c1-2-9-19-16(20)15(25-18(19)24)10-11-7-8-14(23-11)12-5-3-4-6-13(12)17(21)22/h2-8,10H,1,9H2,(H,21,22)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4921 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -7.11078	SlogP: 2.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0763378	Sterimol/B1: 2.70921	Sterimol/B2: 4.25707	Sterimol/B3: 5.76983
Sterimol/B4: 6.63353	Sterimol/L: 16.5223

Surface and Volume Properties
Accessible surface: 596.982	Positive charged surface: 265.095	Negative charged surface: 331.887	Volume: 324.875
Hydrophobic surface: 348.868	Hydrophilic surface: 248.114

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02969670
PUBCHEM-ZINC02971286